General Information of the Compound
| Compound ID |
CP0394885
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| Compound Name |
(4S)-N-[4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-[4-(carbamoylamino)phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide
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| Structure |
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| Formula |
C79H97ClN18O16S
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| Molecular Weight |
1622.275
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| Canonical SMILES |
CC(C)NCCCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(NC(N)=O)cc1)NC(=O)[C@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
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| InChI |
InChI=1S/C79H97ClN18O16S/c1-43(2)84-31-8-7-14-56(77(112)98-32-10-15-65(98)76(111)85-44(3)67(81)102)89-75(110)64(42-115)95-73(108)60(36-48-21-28-55(29-22-48)88-78(82)113)91-71(106)59(35-47-19-26-54(27-20-47)87-68(103)62-39-66(101)97-79(114)96-62)93-74(109)63(41-99)94-72(107)61(38-50-11-9-30-83-40-50)92-70(105)58(34-46-17-24-53(80)25-18-46)90-69(104)57(86-45(4)100)37-49-16-23-51-12-5-6-13-52(51)33-49/h5-6,9,11-13,16-30,33,40,43-44,56-65,84,99,115H,7-8,10,14-15,31-32,34-39,41-42H2,1-4H3,(H2,81,102)(H,85,111)(H,86,100)(H,87,103)(H,89,110)(H,90,104)(H,91,106)(H,92,105)(H,93,109)(H,94,107)(H,95,108)(H3,82,88,113)(H2,96,97,101,114)/t44-,56+,57-,58-,59+,60+,61+,62+,63+,64+,65+/m1/s1
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| InChIKey |
DRZVZRVGWOAMBR-MCYCGVTOSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound